Electronic Supplementary Material (ESI) for Environmental Science: Processes & Impacts. This journal is © The Royal Society of Chemistry 2016
Supplementary Information for “Oligomeric models for estimation of polydimethylsiloxane-
water partition ratios with COSMO-RS theory: Impact of the combinatorial term on absolute
error” by J. Mark Parnis and Donald Mackay.
Contents:
1) The complete set of chemicals, with the published values of log K(PDMS-w), and the
abbreviated reference, corresponding to references given in the principle text. 1) The complete set of chemicals, with the published values of log KPDMS-w. Hsieh 2011 CHAO 2014 PCB18 4.91 PCB203 7.09 PCB16 5.12 PCB195 6.89 PCB32 5.12 PCB194 6.79 PCB28,31 5.17 Benzyl alcohol -0.35 PCB33,53 5.18 4-Fluorophenol -0.28 PCB22 5.30 m-Cresol -0.03 PCB52 5.48 Phenethyl alcohol 0.12 PCB47,48 5.49 3-Methylbenzyl alcohol 0.17 PCB44 5.44 3-Chlorophenol 0.31 PCB71 5.49 3,5-Dimethylphenol 0.42 PCB41 5.49 3-Bromophenol 0.46 PCB70 5.79 4-Ethylphenol 0.60 PCB66 5.70 4-Chloroaniline 0.84 PCB95 5.77 Phenyl acetate 0.86 PCB56,60 5.86 Benzonitrile 1.04 PCB101 6.01 Acetophenone 1.04 PCB99 6.17 4-Chloroacetophenone 1.64 PCB83 6.02 Methyl benzoate 1.65 PCB97 6.05 Benzene 1.76 PCB87 6.19 Ethylbenzoate 2.12 PCB85 6.38 Toluene 2.28 PCB110 6.03 4-Chloroanisole 2.37 PCB151 6.31 Chlorobenzene 2.40 PCB135 6.48 Bromobenzene 2.51 PCB149 6.42 o-Xylene 2.69 PCB118 6.23 m-Xylene 2.73 PCB146 6.66 Iodobenzene 2.73 PCB153 6.62 p-Xylene 2.75 PCB105,132 6.40 Ethylbenzene 2.75 PCB179 6.73 Phenol -0.18 PCB141 6.73 Naphthalene 2.83 PCB138 6.61 Cyclopentane 2.85 PCB163 6.56 4-Chlorotoluene 2.87 PCB158 6.83 Methylcyclopentane 3.13 PCB187 6.96 Propylbenzene 3.14 PCB182 6.96 Isopropylbenzene 3.15 PCB183 6.26 1,3,5-Trimethylbenzene 3.16 PCB128 6.61 1-Methyl-4-Ethylbenzene 3.20 PCB185 6.86 Cyclohexane 3.20 PCB174 7.04 1-Methylnaphthalene 3.26 PCB177 7.02 1,2,4-Trimethylbenzene 3.34 PCB171,202 6.78 tert-Butylbenzene 3.34 PCB180 6.89 Biphenyl 3.37 PCB170 6.82 2,3-Dimethylbutane 3.37 PCB201 7.06 2-Methylpentane 3.51 CHAO 2014 Kang et al. 2016 shake 3-Methylpentane 3.51 3,3-Dimethyloctane 4.92 1-Methyl-3-Isopropylbenzene 3.52 2,5-Dimethylheptane 4.93 trans-1,2-Dimethylcyclopentane 3.53 3,4-Dimethylheptane 4.97 1-Methyl-3-n-Propylbenzene 3.58 1,4,5-Trimethylnaphthalene 3.74 n-Butylbenzene 3.59 2,4,5-Trimethylnaphthalene 3.72 1,2-Dimethyl-4-Ethylbenzene 3.60 9,9-Dimethylfluorene 3.76 sec-Butylbenzene 3.60 9-Methylanthracene 4.24 Isobutylbenzene 3.62 Kang et al. 2016 ABL perm cis-1,3-Dimethylcyclopentane 3.63 1,4,5-Trimethylnaphthalene 3.74 1,3-Dimethyl-2-Ethylbenzene 3.64 2,4,5-Trimethylnaphthalene 3.72 Methylcyclohexane 3.67 9,9-Dimethylfluorene 3.76 1,2,4-Trimethylcyclopentane(1a,2a,4a) 3.75 9-Methylanthracene 5.52 trans-1,2-Dimethylcyclohexane 3.82 3-Methylphenanthrene 4.16 1-Ethyl-1-methylcyclopentane 3.83 3,6-Dimethylphenanthrene 4.64 2,2-Dimethylpentane 3.87 9,10-Dimethylanthracene 4.52 cis-1,2-Dimethylcyclohexane 3.89 Grant 2016 n-Pentylbenzene 3.91 log K pdms-w 4.53 2,4-Dimethylpentane 3.95 7-Methylbenz[a]anthracene 4.99 2-Methylbutylbenzene 3.96 7,12-Dimethylbenz[a]anthracene 5.32 2,2,3-Trimethylbutane 3.99 123478-HxCDD 6.42 2-Methylhexane 4.01 1234678-HpCDD 6.68 3,3-Dimethylpentane 4.04 OCDD 7.25 3-Methylhexane 4.05 OCDF 7.44 2,3-Dimethylpentane 4.12 PCB182 6.63 1,2,4-Triethylbenzene 4.21 Eganhouse 2016 averaged 1,3,5-Triethylbenzene 4.27 PCB204 6.88 2,2,3-Trimethylpentane 4.33 PCB206 7.45 2,5-Dimethylhexane 4.37 PCB209 7.59 2,2-Dimethylhexane 4.39 Bis(p-chlorophenyl)ethane 5.55 2-Methylheptane 4.41 DDNU (VAN) 5.84 4-Methylheptane 4.44 DDMU 5.97 3-Ethylhexane 4.45 1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene 6.35 3-Methylheptane 4.50 1,1'-(2-Chloro-1,1-ethanediyl)bis(4-chlorobenzene) 5.14 2,3-Dimethylhexane 4.53 dichlorodiphenyldichloroethylene 6.37 2,4-Dimethylhexane 4.61 Mitotane 5.44 2-Methyloctane 4.66 Dichlorodiphenyldichloroethane 5.27 3,3-Diethylpentane 4.80 1-Chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene 6.48 3-Methyloctane 4.82 DDT 6.18 2,3-Dimethylheptane 4.84 PCB49 6.08 3,3-Dimethylheptane 4.88 PCB28 5.72 3,5-Dimethylheptane 4.90 PCB52 6.01 PCB44 5.96 PCB70 6.12 PCB66 6.13 PCB101 6.52 PCB87 6.51 PCB110 6.46 PCB118 6.59 PCB153 6.98 PCB138 6.98